GENERAL INFO

Title: 000251879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19Cl2N5O5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2265.26967419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1217 2.7598 -0.0948 10.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.1750 -196.3067 -199.2895 -5.9212 -7.3740 9.1394

JOB |

Energies

Energy Value Units
SCF Done: -2265.26972233 Eh
Zero-point correction 0.359977 Eh
Thermal correction to Energy 0.389353 Eh
Thermal correction to Enthalpy 0.390297 Eh
Thermal correction to Gibbs Free Energy 0.293538 Eh
Sum of electronic and zero-point Energies -2264.909746 Eh
Sum of electronic and thermal Energies -2264.880370 Eh
Sum of electronic and thermal Enthalpies -2264.879425 Eh
Sum of electronic and thermal Free Energies -2264.976185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0665 -2.5123 -1.5617 10.4921

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.5826 -203.2954 -190.9502 1.6656 4.8257 7.3025

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